CID 476684

Sfnypqdt

Structural Information

Molecular Formula
C43H58N10O16
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C43H58N10O16/c1-21(55)35(43(68)69)52-40(65)29(19-34(59)60)50-37(62)26(13-14-32(45)57)47-41(66)31-8-5-15-53(31)42(67)30(17-23-9-11-24(56)12-10-23)51-39(64)28(18-33(46)58)49-38(63)27(48-36(61)25(44)20-54)16-22-6-3-2-4-7-22/h2-4,6-7,9-12,21,25-31,35,54-56H,5,8,13-20,44H2,1H3,(H2,45,57)(H2,46,58)(H,47,66)(H,48,61)(H,49,63)(H,50,62)(H,51,64)(H,52,65)(H,59,60)(H,68,69)/t21-,25+,26+,27+,28+,29+,30+,31+,35+/m1/s1
InChIKey
CMJKKVKTXBNPOH-WQPFIAIRSA-N
Compound name
(3S)-3-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.4032 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.41048 300.7
[M+Na]+ 993.39242 292.5
[M-H]- 969.39592 307.5
[M+NH4]+ 988.43702 301.1
[M+K]+ 1009.3664 294.9
[M+H-H2O]+ 953.40046 273.8
[M+HCOO]- 1015.4014 300.4
[M+CH3COO]- 1029.4171 302.1
[M+Na-2H]- 991.37787 338.1
[M]+ 970.40265 330.6
[M]- 970.40375 330.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.